4896-5196 Screening compound: 2,6-dimethoxy-4-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate

4896-5196 Screening compound: 2,6-dimethoxy-4-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate
4896-5196 Screening compound: 2,6-dimethoxy-4-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5196
2,6-dimethoxy-4-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4896-5196

Molecular Formula

C25H26N4O6S (C25 H26 N4 O6 S)

Compound Name

2,6-dimethoxy-4-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate

IUPAC name

26-dimethoxy-4-[5-(methylsulfanyl)-10-propanoyl-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenyl propanoate

SMILES

CCC(N(C(c(cc1OC)cc(OC)c1OC(CC)=O)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C25H26N4O6S/c1-6-19(30)29-16-11-9-8-10-15(16)21-23(26-25(36-5)28-27-21)35-24(29)14-12-17(32-3)22(18(13-14)33-4)34-20(31)7-2/h8-13,24H,6-7H2,1-5H3/t24-/m0/s1

InChI Key

IZAIFGIHVJVDQL-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD03080339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.57

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.695

Distribution Coefficient, logD

3.695

Water Solubility, LogSw

-4.10

Polar Surface Area

89.132

Acid Dissociation Constant (pKa)

20.93

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

4896-5196 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-5196 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5196?
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What is the minimum amount of 4896-5196 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5196
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5196
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4896-5196 available by request